MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03073248

Type: Neutral
Formula: C₁₉H₁₉F₃N₂O₂

SMILES:

FC(F)(F)c1ccccc1C(N1CCC(CC1)C(O)=O)c1ncccc1

InChI:

InChI=1/C19H19F3N2O2/c20-19(21,22)15-6-2-1-5-14(15)17(16-7-3-4-10-23-16)24-11-8-13(9-12-24)18(25)26/h1-7,10,13,17H,8-9,11-12H2,(H,25,26)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4174 kcal/mol

Physical Properties
Molecular Weight: 364.367 g/mol	logS: -3.28026	SlogP: 4.3934	Reactive groups: 0

Topological Properties
Globularity: 0.225403	Sterimol/B1: 2.55365	Sterimol/B2: 3.06117	Sterimol/B3: 6.29554
Sterimol/B4: 8.49088	Sterimol/L: 13.3042

Surface and Volume Properties
Accessible surface: 555.075	Positive charged surface: 323.488	Negative charged surface: 231.587	Volume: 321.375
Hydrophobic surface: 391.565	Hydrophilic surface: 163.51

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.